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NCID-ZINC04916977

 MMsINC code: MMs02415976
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(C4(C(CC3C)=CC(=O)CC4)C)C(O)CC12C)C
InChI:   InChI=1/C21H32O3/c1-12-9-13-10-14(22)5-7-19(13,2)18-16(23)11-20(3)15(17(12)18)6-8-21(20,4)24/h10,12,15-18,23-24H,5-9,11H2,1-4H3/t12-,15+,16+,17+,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -3.64839  SlogP: 3.4861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21038  Sterimol/B1: 2.44575  Sterimol/B2: 2.68336  Sterimol/B3: 5.00144
  Sterimol/B4: 6.76804  Sterimol/L: 14.3717 
 
 Surface and Volume Properties
  Accessible surface: 510.034  Positive charged surface: 354.602  Negative charged surface: 155.432  Volume: 334.5
  Hydrophobic surface: 351.7  Hydrophilic surface: 158.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.